Cl6Co2

MatHub2d-468-Cl6Co2

Basic properties

Property Value
Space group (191, 'P6/mmm')
Crystal system hexagonal
Magnetic Yes
Band gap (PBE) (eV) 0.44
Free energy (eV) -22.885
Free energy / atom (eV) -2.861

Lattice Parameters (basic)

a, b, c (Å): 6.358 6.358 30.000
α, β, γ (°): 90.000 90.000 120.000

Lattice Parameters (computed)

a, b, c (Å): 6.455 6.455 30.000
α, β, γ (°): 90.000 90.000 120.000

Electronic band structure (PBE)

Cl6Co2
Property Value
Band gap 0.44 eV
E-fermi -5.680 eV
Vacuum level 1.567 eV
VBM -5.894 eV
CBM -5.454 eV
Work function 7.248 eV
Direct gap No

Density of States (DOS)

Cl6Co2



Electronic band structure with SOC (PBE+SOC)

Cl6Co2
Property Value
Band gap 0.42 eV
E-fermi -5.691 eV
VBM -5.897 eV
CBM -5.476 eV
Free energy (eV) -22.918
Free energy / atom (eV) -2.865

Vacuum potential

Cl6Co2
Property Value
Band gap 0.44 eV
E-fermi -5.680 eV
Vacuum level 1.567 eV
VBM -5.894 eV
CBM -5.454 eV
Work function 7.248 eV

Elastic constant

Cij (N/m) xx yy xy
xx 34.409 12.095 0.000
yy 12.095 34.409 0.000
xy 0.000 0.000 11.157
Phonon mode at Γ point (THz)
-3.208
-3.008
-3.008
-1.885
-0.001
0.007
0.007
1.488
1.488
1.788
3.001
3.001
3.335
3.335
4.123
4.123
4.910
4.910
5.889
5.889
6.057
6.172
6.441
7.035

Thermoelectric properties

Seebeck
p-type
n-type



Sigma
p-type
n-type

Other Properties

Property Value
from where c2db-1235